REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lq8_1_B DATA FIRST_RESID 359 DATA SEQUENCE NSQRLVFNRP FLMFIVDNNI LFLGKVNRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 359 N HA 0.000 nan 4.740 nan 0.000 0.220 359 N C 0.000 175.509 175.510 -0.002 0.000 1.280 359 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 359 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 360 S N 0.372 116.071 115.700 -0.002 0.000 2.381 360 S HA 0.125 4.597 4.470 0.002 0.000 0.193 360 S C -1.047 173.551 174.600 -0.003 0.000 1.287 360 S CA -0.508 57.691 58.200 -0.002 0.000 1.199 360 S CB 0.134 63.333 63.200 -0.002 0.000 1.214 360 S HN 0.432 nan 8.310 nan 0.000 0.444 361 Q N 2.710 122.508 119.800 -0.003 0.000 2.364 361 Q HA 0.289 4.631 4.340 0.002 0.000 0.267 361 Q C -0.131 175.867 176.000 -0.003 0.000 0.999 361 Q CA -0.066 55.734 55.803 -0.005 0.000 0.886 361 Q CB 0.561 29.296 28.738 -0.005 0.000 1.243 361 Q HN 0.574 nan 8.270 nan 0.000 0.415 362 R N 2.669 123.165 120.500 -0.008 0.000 2.368 362 R HA 0.477 4.818 4.340 0.002 0.000 0.302 362 R C -1.481 174.810 176.300 -0.014 0.000 1.002 362 R CA -0.453 55.642 56.100 -0.008 0.000 0.929 362 R CB 0.777 31.070 30.300 -0.012 0.000 1.073 362 R HN 0.517 nan 8.270 nan 0.000 0.464 363 L N 5.052 126.274 121.223 -0.001 0.000 2.518 363 L HA 0.418 4.760 4.340 0.002 0.000 0.262 363 L C -1.815 175.069 176.870 0.023 0.000 0.982 363 L CA -0.542 54.292 54.840 -0.011 0.000 0.873 363 L CB 1.824 43.909 42.059 0.043 0.000 1.198 363 L HN 0.410 nan 8.230 nan 0.000 0.427 364 V N 5.812 125.695 119.914 -0.051 0.000 2.350 364 V HA 0.503 4.624 4.120 0.002 0.000 0.285 364 V C -0.743 175.292 176.094 -0.098 0.000 1.014 364 V CA -0.257 62.037 62.300 -0.010 0.000 0.831 364 V CB 1.163 32.977 31.823 -0.016 0.000 1.000 364 V HN 0.551 nan 8.190 nan 0.000 0.433 365 F N 7.579 127.424 119.950 -0.175 0.000 2.651 365 F HA 0.343 4.871 4.527 0.001 0.000 0.347 365 F C 1.216 176.932 175.800 -0.141 0.000 1.284 365 F CA -0.424 57.417 58.000 -0.264 0.000 1.175 365 F CB 0.022 38.618 39.000 -0.672 0.000 1.542 365 F HN 0.782 nan 8.300 nan 0.000 0.661 366 N N 1.613 120.322 118.700 0.015 0.000 2.282 366 N HA 0.175 4.916 4.740 0.002 0.000 0.240 366 N C -0.183 175.382 175.510 0.092 0.000 1.182 366 N CA -0.319 52.770 53.050 0.065 0.000 0.874 366 N CB 0.340 38.845 38.487 0.029 0.000 1.126 366 N HN 0.341 nan 8.380 nan 0.000 0.516 367 R N -0.415 120.167 120.500 0.137 0.000 2.799 367 R HA 0.492 4.833 4.340 0.002 0.000 0.270 367 R C -2.873 173.599 176.300 0.286 0.000 1.010 367 R CA -1.854 54.333 56.100 0.144 0.000 0.916 367 R CB 0.819 31.158 30.300 0.065 0.000 1.228 367 R HN -0.029 nan 8.270 nan 0.000 0.469 368 P HA -0.113 nan 4.420 nan 0.000 0.267 368 P C -1.207 176.272 177.300 0.298 0.000 1.175 368 P CA 0.716 63.910 63.100 0.157 0.000 0.763 368 P CB 0.208 31.945 31.700 0.062 0.000 0.795 369 F N -0.148 119.883 119.950 0.135 0.000 2.665 369 F HA 0.534 5.060 4.527 -0.003 0.000 0.308 369 F C -1.716 174.191 175.800 0.178 0.000 1.112 369 F CA -1.594 56.527 58.000 0.202 0.000 0.972 369 F CB 0.229 39.482 39.000 0.421 0.000 1.295 369 F HN -0.077 nan 8.300 nan 0.000 0.440 370 L N 3.477 124.870 121.223 0.283 0.000 2.466 370 L HA 0.572 4.913 4.340 0.002 0.000 0.257 370 L C -0.016 177.045 176.870 0.318 0.000 1.189 370 L CA -0.206 54.759 54.840 0.207 0.000 0.813 370 L CB 1.155 43.392 42.059 0.297 0.000 1.118 370 L HN 0.909 nan 8.230 nan 0.000 0.471 371 M N 1.255 120.994 119.600 0.232 0.000 2.378 371 M HA 0.470 4.951 4.480 0.002 0.000 0.289 371 M C -1.982 174.495 176.300 0.295 0.000 1.136 371 M CA -0.352 55.115 55.300 0.278 0.000 0.917 371 M CB 1.685 34.374 32.600 0.148 0.000 1.669 371 M HN 0.270 nan 8.290 nan 0.000 0.461 372 F N 4.427 124.429 119.950 0.086 0.000 2.532 372 F HA 0.588 5.115 4.527 0.000 0.000 0.321 372 F C -0.354 175.502 175.800 0.093 0.000 1.089 372 F CA -0.580 57.473 58.000 0.088 0.000 0.926 372 F CB 1.900 40.943 39.000 0.072 0.000 1.168 372 F HN 0.380 nan 8.300 nan 0.000 0.459 373 I N 4.873 125.624 120.570 0.302 0.000 2.502 373 I HA 0.287 4.459 4.170 0.002 0.000 0.276 373 I C -0.842 175.416 176.117 0.236 0.000 1.057 373 I CA -0.846 60.603 61.300 0.248 0.000 1.163 373 I CB 0.929 39.101 38.000 0.287 0.000 1.288 373 I HN 0.301 nan 8.210 nan 0.000 0.479 374 V N 1.459 121.491 119.914 0.196 0.000 2.539 374 V HA 0.561 4.682 4.120 0.002 0.000 0.292 374 V C -0.528 175.628 176.094 0.104 0.000 1.045 374 V CA -0.227 62.166 62.300 0.155 0.000 0.945 374 V CB 2.090 34.003 31.823 0.149 0.000 0.993 374 V HN 0.585 nan 8.190 nan 0.000 0.464 375 D N 2.642 123.093 120.400 0.084 0.000 2.995 375 D HA 0.297 4.938 4.640 0.002 0.000 0.208 375 D C 0.975 177.303 176.300 0.047 0.000 1.222 375 D CA -0.130 53.905 54.000 0.059 0.000 1.201 375 D CB 0.843 41.673 40.800 0.050 0.000 1.099 375 D HN 0.509 nan 8.370 nan 0.000 0.449 376 N N -0.230 118.491 118.700 0.035 0.000 2.373 376 N HA 0.132 4.874 4.740 0.002 0.000 0.181 376 N C -0.689 174.839 175.510 0.031 0.000 1.082 376 N CA 0.234 53.302 53.050 0.029 0.000 0.885 376 N CB 0.084 38.583 38.487 0.020 0.000 0.977 376 N HN 0.285 nan 8.380 nan 0.000 0.462 377 N N -0.190 118.529 118.700 0.031 0.000 2.545 377 N HA 0.338 5.079 4.740 0.002 0.000 0.289 377 N C -0.541 174.995 175.510 0.043 0.000 1.279 377 N CA -0.548 52.518 53.050 0.026 0.000 0.824 377 N CB 1.765 40.252 38.487 0.000 0.000 1.395 377 N HN -0.136 nan 8.380 nan 0.000 0.526 378 I N 2.350 122.939 120.570 0.033 0.000 2.291 378 I HA 0.009 4.180 4.170 0.002 0.000 0.292 378 I C 0.918 177.004 176.117 -0.051 0.000 1.064 378 I CA -0.304 61.020 61.300 0.041 0.000 1.269 378 I CB 0.645 38.665 38.000 0.033 0.000 1.418 378 I HN 0.309 nan 8.210 nan 0.000 0.485 379 L N 7.223 128.425 121.223 -0.035 0.000 2.102 379 L HA 0.192 4.533 4.340 0.002 0.000 0.202 379 L C 0.103 176.646 176.870 -0.546 0.000 1.076 379 L CA 1.471 56.180 54.840 -0.219 0.000 0.761 379 L CB -0.518 41.551 42.059 0.017 0.000 0.921 379 L HN 0.316 nan 8.230 nan 0.000 0.444 380 F N -1.653 118.280 119.950 -0.028 0.000 2.588 380 F HA 0.608 5.139 4.527 0.007 0.000 0.310 380 F C -0.595 175.126 175.800 -0.132 0.000 1.082 380 F CA -1.016 56.948 58.000 -0.061 0.000 0.929 380 F CB 2.069 41.050 39.000 -0.032 0.000 1.254 380 F HN -0.345 nan 8.300 nan 0.000 0.455 381 L N 1.459 122.684 121.223 0.002 0.000 2.513 381 L HA 0.968 5.310 4.340 0.002 0.000 0.261 381 L C -0.847 175.959 176.870 -0.107 0.000 0.945 381 L CA -0.001 54.716 54.840 -0.204 0.000 0.848 381 L CB 2.175 43.997 42.059 -0.395 0.000 1.334 381 L HN 0.750 nan 8.230 nan 0.000 0.407 382 G N 2.466 111.199 108.800 -0.112 0.000 2.559 382 G HA2 0.397 4.358 3.960 0.002 0.000 0.291 382 G HA3 0.397 4.358 3.960 0.002 0.000 0.291 382 G C -2.232 172.613 174.900 -0.091 0.000 1.424 382 G CA -0.798 44.254 45.100 -0.081 0.000 0.786 382 G HN 0.602 nan 8.290 nan 0.000 0.485 383 K N 0.290 120.625 120.400 -0.108 0.000 2.292 383 K HA 0.604 4.925 4.320 0.002 0.000 0.257 383 K C -1.074 175.383 176.600 -0.238 0.000 0.940 383 K CA -0.607 55.592 56.287 -0.147 0.000 0.811 383 K CB 2.156 34.604 32.500 -0.087 0.000 1.120 383 K HN 0.228 nan 8.250 nan 0.000 0.428 384 V N 5.724 125.355 119.914 -0.471 0.000 2.304 384 V HA 0.063 4.185 4.120 0.002 0.000 0.262 384 V C 1.090 176.969 176.094 -0.358 0.000 1.061 384 V CA -0.416 61.565 62.300 -0.532 0.000 0.872 384 V CB 0.595 31.767 31.823 -1.086 0.000 1.077 384 V HN 0.831 nan 8.190 nan 0.000 0.480 385 N N 4.475 123.075 118.700 -0.167 0.000 2.415 385 N HA 0.075 4.817 4.740 0.002 0.000 0.176 385 N C 0.714 176.208 175.510 -0.026 0.000 1.042 385 N CA 0.243 53.249 53.050 -0.073 0.000 0.902 385 N CB 0.526 38.984 38.487 -0.049 0.000 0.986 385 N HN 0.638 nan 8.380 nan 0.000 0.447 386 R N 1.170 121.651 120.500 -0.031 0.000 2.745 386 R HA 0.292 4.633 4.340 0.002 0.000 0.290 386 R C -2.554 173.753 176.300 0.011 0.000 1.260 386 R CA -0.840 55.265 56.100 0.009 0.000 1.045 386 R CB 0.831 31.134 30.300 0.006 0.000 1.257 386 R HN -0.053 nan 8.270 nan 0.000 0.400 387 P HA 0.000 nan 4.420 nan 0.000 0.000 387 P CA 0.000 63.131 63.100 0.052 0.000 0.000 387 P CB 0.000 31.754 31.700 0.090 0.000 0.000